Buckeridge, J; Catlow, CRA; Scanlon, DO; Keal, TW; Sherwood, P; Miskufova, M; Walsh, A; ... Sokol, AA; + view all Buckeridge, J; Catlow, CRA; Scanlon, DO; Keal, TW; Sherwood, P; Miskufova, M; Walsh, A; Woodley, SM; Sokol, AA; - view fewer (2014) Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals. Physical Review Letters , 114 , Article 016405 . 10.1103/PhysRevLett.114.016405.

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Abstract

We report accurate energetics of defects introduced in GaN on doping with divalent metals, focussing on the technologically important case of Mg doping, using a model which takes into consideration both the effect of hole localisation and dipolar polarisation of the host material, and includes a well-defined reference level. Defect formation and ionisation energies show that divalent dopants are counterbalanced in GaN by nitrogen vacancies and not by holes, which explains both the difficulty in achieving p-type conductivity in GaN and the associated major spectroscopic features, including the ubiquitous 3.46 eV photoluminescence line, a characteristic of all lightly divalent metal-doped GaN materials that has also been shown to occur in pure GaN samples. Our results give a comprehensive explanation for the observed behaviour of GaN doped with low concentrations of divalent metals in good agreement with relevant experiment.

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